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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PVS PVS '(ethenylsulfonyl)benzene ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PVS O2 O OS 0.000 0.000 0.000 0.000
PVS S S ST 0.000 -0.991 0.754 0.687
PVS O1 O OS 0.000 -1.051 2.174 0.651
PVS C7 C C1 0.000 -0.868 0.305 2.387
PVS H7 H H 0.000 -1.541 0.736 3.108
PVS C8 C C2 0.000 0.044 -0.554 2.772
PVS H8A H H 0.000 0.715 -0.982 2.050
PVS H8 H H 0.000 0.117 -0.826 3.810
PVS C1 C CR6 0.000 -2.549 0.174 0.107
PVS C6 C CR16 0.000 -3.664 0.988 0.189
PVS H6 H H 0.000 -3.579 1.980 0.615
PVS C5 C CR16 0.000 -4.887 0.535 -0.270
PVS H5 H H 0.000 -5.758 1.175 -0.212
PVS C4 C CR16 0.000 -4.996 -0.735 -0.805
PVS H4 H H 0.000 -5.954 -1.092 -1.162
PVS C3 C CR16 0.000 -3.883 -1.550 -0.884
PVS H3 H H 0.000 -3.969 -2.545 -1.303
PVS C2 C CR16 0.000 -2.660 -1.096 -0.429
PVS H2 H H 0.000 -1.787 -1.735 -0.491
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PVS O2 n/a S START
PVS S O2 C1 .
PVS O1 S . .
PVS C7 S C8 .
PVS H7 C7 . .
PVS C8 C7 H8 .
PVS H8A C8 . .
PVS H8 C8 . .
PVS C1 S C6 .
PVS C6 C1 C5 .
PVS H6 C6 . .
PVS C5 C6 C4 .
PVS H5 C5 . .
PVS C4 C5 C3 .
PVS H4 C4 . .
PVS C3 C4 C2 .
PVS H3 C3 . .
PVS C2 C3 H2 .
PVS H2 C2 . END
PVS C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PVS C1 S single 1.595 0.020
PVS C7 S single 1.565 0.020
PVS O1 S double 1.436 0.020
PVS S O2 double 1.436 0.020
PVS C6 C1 single 1.390 0.020
PVS C1 C2 double 1.390 0.020
PVS C2 C3 single 1.390 0.020
PVS H2 C2 single 1.083 0.020
PVS C3 C4 double 1.390 0.020
PVS H3 C3 single 1.083 0.020
PVS C4 C5 single 1.390 0.020
PVS H4 C4 single 1.083 0.020
PVS H5 C5 single 1.083 0.020
PVS C5 C6 double 1.390 0.020
PVS H6 C6 single 1.083 0.020
PVS H7 C7 single 1.077 0.020
PVS C8 C7 double 1.320 0.020
PVS H8 C8 single 1.077 0.020
PVS H8A C8 single 1.077 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PVS O2 S O1 109.500 3.000
PVS O2 S C7 109.500 3.000
PVS O2 S C1 109.500 3.000
PVS O1 S C7 109.500 3.000
PVS O1 S C1 109.500 3.000
PVS C7 S C1 109.500 3.000
PVS S C7 H7 120.000 3.000
PVS S C7 C8 120.000 3.000
PVS H7 C7 C8 120.000 3.000
PVS C7 C8 H8A 120.000 3.000
PVS C7 C8 H8 120.000 3.000
PVS H8A C8 H8 120.000 3.000
PVS S C1 C6 120.000 3.000
PVS S C1 C2 120.000 3.000
PVS C6 C1 C2 120.000 3.000
PVS C1 C6 H6 120.000 3.000
PVS C1 C6 C5 120.000 3.000
PVS H6 C6 C5 120.000 3.000
PVS C6 C5 H5 120.000 3.000
PVS C6 C5 C4 120.000 3.000
PVS H5 C5 C4 120.000 3.000
PVS C5 C4 H4 120.000 3.000
PVS C5 C4 C3 120.000 3.000
PVS H4 C4 C3 120.000 3.000
PVS C4 C3 H3 120.000 3.000
PVS C4 C3 C2 120.000 3.000
PVS H3 C3 C2 120.000 3.000
PVS C3 C2 H2 120.000 3.000
PVS C3 C2 C1 120.000 3.000
PVS H2 C2 C1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PVS var_1 O2 S C7 C8 1.409 20.000 1
PVS CONST_1 S C7 C8 H8 179.993 0.000 0
PVS var_2 O2 S C1 C6 -156.419 20.000 1
PVS CONST_2 S C1 C2 C3 180.000 0.000 0
PVS CONST_3 S C1 C6 C5 180.000 0.000 0
PVS CONST_4 C1 C6 C5 C4 0.000 0.000 0
PVS CONST_5 C6 C5 C4 C3 0.000 0.000 0
PVS CONST_6 C5 C4 C3 C2 0.000 0.000 0
PVS CONST_7 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PVS chir_01 S O1 O2 C7 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PVS plan-1 C7 0.020
PVS plan-1 S 0.020
PVS plan-1 C8 0.020
PVS plan-1 H7 0.020
PVS plan-1 H8 0.020
PVS plan-1 H8A 0.020
PVS plan-2 C1 0.020
PVS plan-2 S 0.020
PVS plan-2 C2 0.020
PVS plan-2 C6 0.020
PVS plan-2 C3 0.020
PVS plan-2 C4 0.020
PVS plan-2 C5 0.020
PVS plan-2 H2 0.020
PVS plan-2 H3 0.020
PVS plan-2 H4 0.020
PVS plan-2 H5 0.020
PVS plan-2 H6 0.020
# ------------------------------------------------------
|
